Crystallography Open Database

Information card for entry 1508338

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Structure parameters

Formula	C13 H14 Br N O2
Calculated formula	C13 H14 Br N O2
SMILES	Brc1cc2c(cc1)[nH]cc2C(=O)OCCCC
Title of publication	A general method for palladium-catalyzed direct carbonylation of indole with alcohol and phenol.
Authors of publication	Lang, Rui; Shi, Lijun; Li, Dengfeng; Xia, Chungu; Li, Fuwei
Journal of publication	Organic letters
Year of publication	2012
Journal volume	14
Journal issue	16
Pages of publication	4130 - 4133
a	12.676 ± 0.015 Å
b	7.391 ± 0.008 Å
c	13.835 ± 0.016 Å
α	90°
β	106.529 ± 0.01°
γ	90°
Cell volume	1243 ± 2 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Number of distinct elements	5
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.0717
Residual factor for significantly intense reflections	0.041
Weighted residual factors for significantly intense reflections	0.0842
Weighted residual factors for all reflections included in the refinement	0.0961
Goodness-of-fit parameter for all reflections included in the refinement	1.039
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
201954 (current)	2017-10-13	cif/ Marking COD entries in range 1 that are known to be related to ChemSpider entries using the _cod_related_entry data loop.	1508338.cif
176729	2016-02-18	cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 1.	1508338.cif
91932	2013-12-28	cif/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the range 1 CIFs.	1508338.cif
66319	2012-09-09	cif/ Adding structures of 1508338 via cif-deposit CGI script.	1508338.cif